6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one

C26H32N2O3S — CID 6355588

About 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one

6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one (PubChem CID 6355588) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one.

Molecular Properties

• Compound Name: 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one
• PubChem CID: 6355588
• Molecular Formula: C26H32N2O3S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.21
• IUPAC Name: 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one
• SMILES: CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1O
• InChI: InChI=1S/C26H32N2O3S/c1-6-16-7-18-22(30)20(24-27-15(2)12-32-24)11-31-23(18)19(21(16)29)10-28-14-26(5)9-17(28)8-25(3,4)13-26/h7,11-12,17,29H,6,8-10,13-14H2,1-5H3/t17-,26-/m0/s1
• InChIKey: MSVQRQDUIPRIMZ-QLXKLKPCSA-N
• XLogP: 5.89
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one?

The IUPAC name of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one (CID 6355588) is 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one.

What is the SMILES notation for 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one?

The canonical SMILES for 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one is CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1O.

What is the InChIKey of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one?

The InChIKey is MSVQRQDUIPRIMZ-QLXKLKPCSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-6-16-7-18-22(30)20(24-27-15(2)12-32-24)11-31-23(18)19(21(16)29)10-28-14-26(5)9-17(28)8-25(3,4)13-26/h7,11-12,17,29H,6,8-10,13-14H2,1-5H3/t17-,26-/m0/s1.

What are the key properties of 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one?

6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one has a molecular weight of 452.62 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-8-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]chromen-4-one is sourced from PubChem (CID 6355588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).